2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C36H40F4O — CID 67967578

About 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967578) has the molecular formula C36H40F4O and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967578
• Molecular Formula: C36H40F4O
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.30
• IUPAC Name: 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1ccc(-c2ccc(OCC3CCC4CC(c5ccc(CCC)cc5)CCC4C3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C36H40F4O/c1-3-5-7-26-16-17-30(34(38)33(26)37)31-18-19-32(36(40)35(31)39)41-22-24-10-13-29-21-28(15-14-27(29)20-24)25-11-8-23(6-4-2)9-12-25/h3,8-9,11-12,16-19,24,27-29H,1,4-7,10,13-15,20-22H2,2H3
• InChIKey: GCVQZSLAEQZBLM-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967578) is 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(-c2ccc(OCC3CCC4CC(c5ccc(CCC)cc5)CCC4C3)c(F)c2F)c(F)c1F.

What is the InChIKey of 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is GCVQZSLAEQZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4O/c1-3-5-7-26-16-17-30(34(38)33(26)37)31-18-19-32(36(40)35(31)39)41-22-24-10-13-29-21-28(15-14-27(29)20-24)25-11-8-23(6-4-2)9-12-25/h3,8-9,11-12,16-19,24,27-29H,1,4-7,10,13-15,20-22H2,2H3.

What are the key properties of 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 564.71 g/mol, XLogP of 10.36, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).